Information card for entry 7060596

Structure parameters

• Formula: C58 H57 Cl2 Fe N3
• Calculated formula: C58 H57 Cl2 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[N](c3c(cc(cc3C)C3c4c(cccc4)CCc4c3cccc4)C3c4ccccc4CCc4c3cccc4)=C(c3[n]1c(C(=[N]2c1c(C(C)C)cccc1C(C)C)C)ccc3)C
• Title of publication: Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity
• Authors of publication: Kordestani, Nazanin; Amiri Rudbari, Hadi; Correia, Isabel; Valente, Andreia; Côrte-Real, Leonor; Islam, Mohammad Khairul; Micale, Nicola; Braun, Jason D.; Herbert, David E.; Tumanov, Nikolay; Wouters, Johan; Enamullah, Mohammed
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 9163 - 9180
• a: 25.3491 ± 0.0002 Å
• b: 24.3546 ± 0.0002 Å
• c: 17.1885 ± 0.0001 Å
• α: 90°
• β: 99.294 ± 0.001°
• γ: 90°
• Cell volume: 10472.3 ± 0.14 ų
• Cell temperature: 171 ± 3 K
• Ambient diffraction temperature: 171 ± 3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No